N-(cyclopropylmethyl)-4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 406784
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N(Cc1n(ccn1)C)C)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(Cc1nccn1C)C)NCC1CC1
• InChI: InChI=1S/C17H22N4O3S/c1-20-10-9-18-16(20)12-21(2)25(23,24)15-7-5-14(6-8-15)17(22)19-11-13-3-4-13/h5-10,13H,3-4,11-12H2,1-2H3,(H,19,22)
• InChIKey: FVZBDOLQQQQKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-{methyl[(1-methylimidazol-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-(cyclopropylmethyl)-4-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.9830885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24683936
• LogD (pH = 7.4): 0.76748776
• Log P: 0.784368
• 摩尔折射率: 95.7175 cm^3
• 极化性: 36.964474 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6